ID: ALA2288869
Max Phase: Preclinical
Molecular Formula: C28H34O8
Molecular Weight: 498.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](C4=CC(O)OC4=O)C(=O)[C@H]4O[C@]43[C@@]21C
Standard InChI: InChI=1S/C28H34O8/c1-13(29)34-18-12-16-24(2,3)17(30)8-9-25(16,4)15-7-10-26(5)20(14-11-19(31)35-23(14)33)21(32)22-28(26,36-22)27(15,18)6/h8-9,11,15-16,18-20,22,31H,7,10,12H2,1-6H3/t15-,16+,18-,19?,20-,22-,25-,26+,27+,28-/m1/s1
Standard InChI Key: KMGFDEJJTURBCE-BTEWWXTDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 498.57 | Molecular Weight (Monoisotopic): 498.2254 | AlogP: 2.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 119.50 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: 3.45 |
| 1. Suresh G, Gopalakrishnan G, Wesley SD, Pradeep Singh ND, Malathi R, Rajan SS.. (2002) Insect antifeedant activity of tetranortriterpenoids from the Rutales. A perusal of structural relations., 50 (16): [PMID:12137465] [10.1021/jf025534t] |
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